(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid

C32H34Cl2N4O4 — CID 23647478

IUPAC(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2CCCc2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C32H34Cl2N4O4/c33-25-18-35-19-26(34)28(25)30(39)36-23-12-8-21(9-13-23)17-27(32(41)42)37-31(40)29-22-10-14-24(15-11-22)38(29)16-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-9,12-13,18-19,22,24,27,29H,4,7,10-11,14-17H2,(H,36,39)(H,37,40)(H,41,42)/t22?,24?,27-,29-/m0/s1
InChIKeyDUTTWRWSONFWCJ-RMCFRQMMSA-N
MW609.55 g/mol
LogP5.63
Rot. Bonds11

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 23647478) has the molecular formula C32H34Cl2N4O4 and a molecular weight of 609.55 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
PubChem CID23647478
Molecular FormulaC32H34Cl2N4O4
Molecular Weight609.55 g/mol
Exact Mass608.20
IUPAC Name(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2CCCc2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C32H34Cl2N4O4/c33-25-18-35-19-26(34)28(25)30(39)36-23-12-8-21(9-13-23)17-27(32(41)42)37-31(40)29-22-10-14-24(15-11-22)38(29)16-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-9,12-13,18-19,22,24,27,29H,4,7,10-11,14-17H2,(H,36,39)(H,37,40)(H,41,42)/t22?,24?,27-,29-/m0/s1
InChIKeyDUTTWRWSONFWCJ-RMCFRQMMSA-N
XLogP5.63
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.55
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 23647478) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2C3CCC(CC3)N2CCCc2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
The InChIKey is DUTTWRWSONFWCJ-RMCFRQMMSA-N. The full InChI is InChI=1S/C32H34Cl2N4O4/c33-25-18-35-19-26(34)28(25)30(39)36-23-12-8-21(9-13-23)17-27(32(41)42)37-31(40)29-22-10-14-24(15-11-22)38(29)16-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-9,12-13,18-19,22,24,27,29H,4,7,10-11,14-17H2,(H,36,39)(H,37,40)(H,41,42)/t22?,24?,27-,29-/m0/s1.
What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 609.55 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(3S)-2-(3-phenylpropyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23647478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).